ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7198194

Chemical ID:

7198194

Name [?]:

methyl 3-[(2-chlorophenoxy)methyl]benzoate

SMILES [?]:

COC(=O)c1cccc(c1)COc2ccccc2Cl

InChi [?]:

InChI=1/C15H13ClO3/c1-18-15(17)12-6-4-5-11(9-12)10-19-14-8-3-2-7-13(14)16/h2-9H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,7,8,6,17,14,10,11,9,5,18,13,3,19,4,2,12/rA:19nCOCOCCCCCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃ClO₃
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.78635
Area:	480.146
Solvation:	-3.21731
Coulombic:	-30.0533

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	276.715
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.2
LogP (Chemaxon):	3.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value